5-[2,6-Dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenoxy]-1,2,3-benzenetriol
| Internal ID | 2d13962c-42f4-4920-85b4-aebbe38bde81 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins |
| IUPAC Name | 2-[3,5-dihydroxy-4-(3,4,5-trihydroxyphenoxy)phenoxy]benzene-1,3,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H14O10/c19-7-1-12(22)17(13(23)2-7)28-9-5-14(24)18(15(25)6-9)27-8-3-10(20)16(26)11(21)4-8/h1-6,19-26H |
| InChI Key | VCOLWFNFLHKAMZ-UHFFFAOYSA-N |
| Popularity | 8 references in papers |
| Molecular Formula | C18H14O10 |
| Molecular Weight | 390.30 g/mol |
| Exact Mass | 390.05869664 g/mol |
| Topological Polar Surface Area (TPSA) | 180.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.92 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 4 |
| SCHEMBL30726111 |
| 5-[2,6-Dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenoxy]-1,2,3-benzenetriol |
| DB-295929 |
![2D Structure of 5-[2,6-Dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenoxy]-1,2,3-benzenetriol](https://plantaedb.com/storage/docs/compounds/2023/11/2-35-dihydroxy-4-345-trihydroxyphenoxyphenoxybenzene-135-triol.jpg "2D Structure of 5-[2,6-Dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenoxy]-1,2,3-benzenetriol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9068 | 90.68% |
| Caco-2 | - | 0.8185 | 81.85% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6716 | 67.16% |
| OATP2B1 inhibitior | + | 0.5781 | 57.81% |
| OATP1B1 inhibitior | + | 0.8912 | 89.12% |
| OATP1B3 inhibitior | + | 0.9574 | 95.74% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8504 | 85.04% |
| P-glycoprotein inhibitior | - | 0.6015 | 60.15% |
| P-glycoprotein substrate | - | 0.9920 | 99.20% |
| CYP3A4 substrate | - | 0.7033 | 70.33% |
| CYP2C9 substrate | - | 0.7828 | 78.28% |
| CYP2D6 substrate | - | 0.6975 | 69.75% |
| CYP3A4 inhibition | - | 0.7655 | 76.55% |
| CYP2C9 inhibition | - | 0.6110 | 61.10% |
| CYP2C19 inhibition | - | 0.8214 | 82.14% |
| CYP2D6 inhibition | - | 0.9236 | 92.36% |
| CYP1A2 inhibition | + | 0.8292 | 82.92% |
| CYP2C8 inhibition | + | 0.5859 | 58.59% |
| CYP inhibitory promiscuity | + | 0.6451 | 64.51% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7723 | 77.23% |
| Carcinogenicity (trinary) | Non-required | 0.5355 | 53.55% |
| Eye corrosion | - | 0.9711 | 97.11% |
| Eye irritation | + | 0.8995 | 89.95% |
| Skin irritation | + | 0.5226 | 52.26% |
| Skin corrosion | - | 0.7569 | 75.69% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4301 | 43.01% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.5252 | 52.52% |
| skin sensitisation | + | 0.7945 | 79.45% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.5728 | 57.28% |
| Acute Oral Toxicity (c) | III | 0.8994 | 89.94% |
| Estrogen receptor binding | + | 0.8579 | 85.79% |
| Androgen receptor binding | + | 0.6151 | 61.51% |
| Thyroid receptor binding | + | 0.7718 | 77.18% |
| Glucocorticoid receptor binding | + | 0.7441 | 74.41% |
| Aromatase binding | + | 0.7282 | 72.82% |
| PPAR gamma | + | 0.8661 | 86.61% |
| Honey bee toxicity | - | 0.8430 | 84.30% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6850 | 68.50% |
| Fish aquatic toxicity | + | 0.9658 | 96.58% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.23% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 96.82% | 99.15% |
| CHEMBL3194 | P02766 | Transthyretin | 93.67% | 90.71% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 90.18% | 96.12% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.11% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.41% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.30% | 99.17% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 80.38% | 92.68% |
| CHEMBL2424 | Q04760 | Glyoxalase I | 80.10% | 91.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 90473033 |
| LOTUS | LTS0112255 |
| wikiData | Q104392060 |